!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26942.916987
!DATE
PBC    7.4076    7.4076    7.4076   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Fe       7.407566666    7.407566666    3.703783333 CORE 0      fe      Fe  1.971
Fe       7.407566666    3.703783333    7.407566666 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.703783333    3.703783333 CORE 0      fe      Fe  1.971
Fe       3.703783333    7.407566666    7.407566666 CORE 0      fe      Fe  1.971
Fe       3.703783333    0.000000000    3.703783333 CORE 0      fe      Fe  1.971
Fe       3.703783333    3.703783333    7.407566666 CORE 0      fe      Fe  1.971
Al       3.703783333    3.703783333    3.703783333 CORE 0      al      Al  0.043
Fe       1.851891666    1.851891666    1.851891666 CORE 0      fe      Fe  1.971
Fe       1.851891666    1.851891666    5.555674999 CORE 0      fe      Fe  1.971
Fe       1.851891666    5.555674999    1.851891666 CORE 0      fe      Fe  1.971
Fe       1.851891666    5.555674999    5.555674999 CORE 0      fe      Fe  1.971
Fe       5.555674999    1.851891666    1.851891666 CORE 0      fe      Fe  1.971
Fe       5.555674999    1.851891666    5.555674999 CORE 0      fe      Fe  1.971
Fe       5.555674999    5.555674999    1.851891666 CORE 0      fe      Fe  1.971
Fe       5.555674999    5.555674999    5.555674999 CORE 0      fe      Fe  1.971
O        1.846175530    1.846175530    7.407566666 CORE 0      o       O   0.513
O        1.857607802    1.857607802    3.703783333 CORE 0      o       O   0.513
O        1.846175530    5.561391135    7.407566666 CORE 0      o       O   0.513
O        1.857607802    5.549958863    3.703783333 CORE 0      o       O   0.513
O        5.561391135    1.846175530    7.407566666 CORE 0      o       O   0.513
O        5.549958863    1.857607802    3.703783333 CORE 0      o       O   0.513
O        5.561391135    5.561391135    7.407566666 CORE 0      o       O   0.513
O        5.549958863    5.549958863    3.703783333 CORE 0      o       O   0.513
O        7.407566666    1.846175530    1.846175530 CORE 0      o       O   0.513
O        7.407566666    1.846175530    5.561391135 CORE 0      o       O   0.513
O        7.407566666    5.561391135    1.846175530 CORE 0      o       O   0.513
O        7.407566666    5.561391135    5.561391135 CORE 0      o       O   0.513
O        3.703783333    1.857607802    1.857607802 CORE 0      o       O   0.513
O        3.703783333    1.857607802    5.549958863 CORE 0      o       O   0.513
O        3.703783333    5.549958863    1.857607802 CORE 0      o       O   0.513
O        3.703783333    5.549958863    5.549958863 CORE 0      o       O   0.513
O        1.846175530    7.407566666    1.846175530 CORE 0      o       O   0.513
O        1.846175530    7.407566666    5.561391135 CORE 0      o       O   0.513
O        1.857607802    3.703783333    1.857607802 CORE 0      o       O   0.513
O        1.857607802    3.703783333    5.549958863 CORE 0      o       O   0.513
O        5.561391135    7.407566666    1.846175530 CORE 0      o       O   0.513
O        5.561391135    7.407566666    5.561391135 CORE 0      o       O   0.513
O        5.549958863    3.703783333    1.857607802 CORE 0      o       O   0.513
O        5.549958863    3.703783333    5.549958863 CORE 0      o       O   0.513
end
end
